- InChI
- InChI=1S/C9H15ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8H,3,6-7H2,1-2H3/b5-4-
- InChI Key
- YLEQBTKAXAMNEF-PLNGDYQASA-N
- Formula
- C9H15ClO2
- SMILES
- CCC=CCCOC(=O)C(C)Cl
- Molecular Weight1
- 190.67
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -521.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.31 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.513 | Crippen Calculated Property | |
| McVol | 153.050 | ml/mol | McGowan Calculated Property |
| Inp | [1208.00; 1232.00] |
|
|
| Inp | 1213.00 | NIST | |
| Inp | 1208.00 | NIST | |
| Inp | 1229.00 | NIST | |
| Inp | 1232.00 | NIST | |
| Inp | 1226.00 | NIST | |
| I | [1634.00; 1645.00] |
|
|
| I | 1637.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1645.00 | NIST | |
| Tboil | 473.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [211.83; 469.98] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.71430e+01 | |||
| Coefficient B | 8.36740e-01 | |||
| Coefficient C | -4.78600e-04 | |||
| Coefficient D | 9.47000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 211.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 257.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 298.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 334.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 365.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 393.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 417.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 438.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 455.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 469.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0071374; 0.0002055] | Pa×s | [243.36; 484.99] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.20635e+01 | |||
| Coefficient B | 1.73298e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 243.36 | |||
| Temperature range, max. | 484.99 | |||
| η | 0.0071374 | Pa×s | 243.36 | Calculated Property |
| η | 0.0035177 | Pa×s | 270.21 | Calculated Property |
| η | 0.0019702 | Pa×s | 297.06 | Calculated Property |
| η | 0.0012148 | Pa×s | 323.90 | Calculated Property |
| η | 0.0008066 | Pa×s | 350.75 | Calculated Property |
| η | 0.0005676 | Pa×s | 377.60 | Calculated Property |
| η | 0.0004186 | Pa×s | 404.45 | Calculated Property |
| η | 0.0003206 | Pa×s | 431.30 | Calculated Property |
| η | 0.0002533 | Pa×s | 458.15 | Calculated Property |
| η | 0.0002055 | Pa×s | 484.99 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-chloro, (Z)-3-hexenyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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